5-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrimidine

• ChemBase编号: 488626
• 分子式: C18H12ClN5O
• 平均质量: 349.77378
• 单一同位素质量: 349.07303771
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2cncnc2)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)c1cncnc1
• InChI: InChI=1S/C18H12ClN5O/c19-15-4-1-12(2-5-15)7-17-23-18(25-24-17)13-3-6-16(22-10-13)14-8-20-11-21-9-14/h1-6,8-11H,7H2
• InChIKey: BEXHAKUUAGOAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)pyrimidine
• 别名: 5-{5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5236583
• LogD (pH = 7.4): 3.5238552
• Log P: 3.5238578
• 摩尔折射率: 105.1984 cm^3
• 极化性: 37.20494 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.06
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 4